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CHEBI:220472 - Virginiafactin B

ChEBI IDCHEBI:220472
ChEBI NameVirginiafactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H99N9O13
Net Charge0
Average Mass1082.436
Monoisotopic Mass1081.73623
SMILESCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C54H99N9O13/c1-14-16-17-18-19-20-36(65)28-45(67)56-38(23-30(3)4)48(69)59-39(24-31(5)6)49(70)57-37(21-22-44(55)66)47(68)58-40(25-32(7)8)51(72)62-43(29-64)52(73)63-46(35(13)15-2)53(74)60-41(26-33(9)10)50(71)61-42(54(75)76)27-34(11)12/h30-43,46,64-65H,14-29H2,1-13H3,(H2,55,66)(H,56,67)(H,57,70)(H,58,68)(H,59,69)(H,60,74)(H,61,71)(H,62,72)(H,63,73)(H,75,76)/t35-,36+,37+,38-,39-,40-,41+,42-,43+,46-/m0/s1
InChIKeyQXRJHCKZVAJRMP-LEIMUPEMSA-N
Species of MetaboliteComponentSourceComments
Pseudomonasspecies QS1027 (ncbitaxon:2056244) - DOI (10.1039/c9sc03633d)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Virginiafactin B (CHEBI:220472) is a peptide (CHEBI:16670)
IUPAC Name 
(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(3R)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid